N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine

C15H15F4N3 — CID 129420595

IUPACN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCC1(C)[C@H]2CC=C(C=NNc3c(F)c(F)nc(F)c3F)[C@H]1C2
InChIInChI=1S/C15H15F4N3/c1-15(2)8-4-3-7(9(15)5-8)6-20-22-12-10(16)13(18)21-14(19)11(12)17/h3,6,8-9H,4-5H2,1-2H3,(H,21,22)/t8-,9+/m0/s1
InChIKeyDOVAPWKKNHJXIX-DTWKUNHWSA-N
MW313.30 g/mol
LogP4.03
Rot. Bonds3

About N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine

N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine (PubChem CID 129420595) has the molecular formula C15H15F4N3 and a molecular weight of 313.30 g/mol. Its IUPAC name is N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine.

Molecular Properties

Compound NameN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
PubChem CID129420595
Molecular FormulaC15H15F4N3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC NameN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCC1(C)[C@H]2CC=C(C=NNc3c(F)c(F)nc(F)c3F)[C@H]1C2
InChIInChI=1S/C15H15F4N3/c1-15(2)8-4-3-7(9(15)5-8)6-20-22-12-10(16)13(18)21-14(19)11(12)17/h3,6,8-9H,4-5H2,1-2H3,(H,21,22)/t8-,9+/m0/s1
InChIKeyDOVAPWKKNHJXIX-DTWKUNHWSA-N
XLogP4.03
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
CID 97021869
3-[(2Z)-2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136914740
6-[2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]pyridine-3-sulfonamide
CID 129432077
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]cyclopropanecarboxamide
CID 11919594
N-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridine-4-carboxamide
CID 98390251
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
CID 11912626
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 1201529
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 29355727
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea
CID 9155482
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
CID 75364517
4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide
CID 135830089

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
The IUPAC name of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine (CID 129420595) is N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine.
What is the SMILES notation for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
The canonical SMILES for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine is CC1(C)[C@H]2CC=C(C=NNc3c(F)c(F)nc(F)c3F)[C@H]1C2.
What is the InChIKey of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
The InChIKey is DOVAPWKKNHJXIX-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H15F4N3/c1-15(2)8-4-3-7(9(15)5-8)6-20-22-12-10(16)13(18)21-14(19)11(12)17/h3,6,8-9H,4-5H2,1-2H3,(H,21,22)/t8-,9+/m0/s1.
What are the key properties of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine?
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine has a molecular weight of 313.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine is sourced from PubChem (CID 129420595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).